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ENAMINE-ZINC03557018

 MMsINC code: MMs01506963
Type: Neutral
Formula: C23H30N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)Cc1cc(OC)ccc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C23H30N2O4S/c1-16-13-17(2)19(4)23(18(16)3)30(27,28)25-11-9-24(10-12-25)22(26)15-20-7-6-8-21(14-20)29-5/h6-8,13-14H,9-12,15H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.569 g/mol  logS: -4.66239  SlogP: 3.00445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122263  Sterimol/B1: 2.14886  Sterimol/B2: 4.76843  Sterimol/B3: 5.26581
  Sterimol/B4: 7.30458  Sterimol/L: 18.5214 
 
 Surface and Volume Properties
  Accessible surface: 698.686  Positive charged surface: 465.599  Negative charged surface: 233.087  Volume: 411.375
  Hydrophobic surface: 620.98  Hydrophilic surface: 77.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.